ethyl 4-pentyl-2-phenylquinoline-3-carboxylate

C23H25NO2 — CID 45141730

IUPACethyl 4-pentyl-2-phenylquinoline-3-carboxylate
SMILESCCCCCc1c(C(=O)OCC)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H25NO2/c1-3-5-7-15-19-18-14-10-11-16-20(18)24-22(17-12-8-6-9-13-17)21(19)23(25)26-4-2/h6,8-14,16H,3-5,7,15H2,1-2H3
InChIKeySHJBDFDINZISIA-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.81
Rot. Bonds7

About ethyl 4-pentyl-2-phenylquinoline-3-carboxylate

ethyl 4-pentyl-2-phenylquinoline-3-carboxylate (PubChem CID 45141730) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 4-pentyl-2-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-pentyl-2-phenylquinoline-3-carboxylate
PubChem CID45141730
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Nameethyl 4-pentyl-2-phenylquinoline-3-carboxylate
SMILESCCCCCc1c(C(=O)OCC)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H25NO2/c1-3-5-7-15-19-18-14-10-11-16-20(18)24-22(17-12-8-6-9-13-17)21(19)23(25)26-4-2/h6,8-14,16H,3-5,7,15H2,1-2H3
InChIKeySHJBDFDINZISIA-UHFFFAOYSA-N
XLogP5.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pentyl-2-phenylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-pentyl-2-phenylquinoline-3-carboxylate (CID 45141730) is ethyl 4-pentyl-2-phenylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-pentyl-2-phenylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-pentyl-2-phenylquinoline-3-carboxylate is CCCCCc1c(C(=O)OCC)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of ethyl 4-pentyl-2-phenylquinoline-3-carboxylate?
The InChIKey is SHJBDFDINZISIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-3-5-7-15-19-18-14-10-11-16-20(18)24-22(17-12-8-6-9-13-17)21(19)23(25)26-4-2/h6,8-14,16H,3-5,7,15H2,1-2H3.
What are the key properties of ethyl 4-pentyl-2-phenylquinoline-3-carboxylate?
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pentyl-2-phenylquinoline-3-carboxylate is sourced from PubChem (CID 45141730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).